Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms.

ABSTRACT: Solid electrolyte interphase (SEI) engineering is an efficient approach to enhancing the cycling performance of lithium metal batteries. Lithium hexafluorophosphate (LiPF₆) is a popular electrolyte salt. Mechanistic insights into its degradation pathways near the lithium metal anode are critical in modifying the battery electrolyte and SEI. In this work, we elucidate plausible reaction pathways in multiple representative electrolyte systems. Through ab initio molecular dynamics simulations, lithiation and electron transfer are identified as the triggering factors for LiPF₆ degradation. Meanwhile, we find that lithium morphology and charge distribution substantially impact the interfacial dissociation pathways. Thermodynamic evaluation of the solvation effects shows th

SUBMITTER: Kuai D 

PROVIDER: S-EPMC10848255 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature